(Z)-3-hexen-1-al diethyl acetal
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Notes :
For natural green apple blends.
 
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IUPAC name :(Z)-1,1-diethoxyhex-3-ene
InChI :InChI=1/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7-
InChIKey :IOBHVJHSBREPFR-FPLPWBNLBT
SMILES :CC\C=C/CC(OCC)OCC
cas number :73545-18-3
% from :95.00% to 99.90%
(EINECS) number :277-532-7
fl. number :06.063
molar refractivity :51.88 ± 0.3 cm3
parachor :453.9 ± 4.0 cm3
index of refraction :1.431 ± 0.02
surface tension :26.3 ± 3.0 dyne/cm
density :0.859 ± 0.06 g/cm3
polarizability :20.56 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
NMR Predictor :Predict
 
 
IUPAC name :(E)-1,1-diethoxyhex-3-ene
InChI :InChI=1/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h7-8,10H,4-6,9H2,1-3H3/b8-7+
InChIKey :IOBHVJHSBREPFR-BQYQJAHWBN
SMILES :CC\C=C\CC(OCC)OCC
cas number :73545-18-3  (E)
% from :0.10% to 5.00%
molar refractivity :51.88 ± 0.3 cm3
parachor :453.9 ± 4.0 cm3
index of refraction :1.431 ± 0.02
surface tension :26.3 ± 3.0 dyne/cm
density :0.859 ± 0.06 g/cm3
polarizability :20.56 ± 0.5 10-24cm3
XlogP : 2.80
molecular weight : 172.2646000 (IUPAC)
formula :C10 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2911.00.5000
fda reg :unspecified
organoleptics :
odor type :green
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		natural apple juice
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.84500 to 0.85500 @ 25.00 °C.
pounds per gallon - calc. : 7.031 to 7.114
refractive index :1.41900 to 1.42900 @ 20.00 °C.
boiling point : 65.00 °C. @ 2.00 mm Hg
boiling point : 70.00 °C. @ 4.00 mm Hg
vapor pressure :0.48400 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 140.00  °F.  TCC  ( 60.00 °C. )
logP (o/w) : 3.14
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.097 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for (Z)-3-hexen-1-al diethyl acetal fragrance usage levels up to :
  3.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : --
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :2
 
 
 
 
(Z)-1,1-diethoxyhex-3-ene
(EINECS) number :277-532-7
chemidplus :073545183
EPA Substance Registry Services :73545-18-3
 
(E)-1,1-diethoxyhex-3-ene
references :
 
(Z)-1,1-diethoxyhex-3-ene
fl. number :06.063
NIST Chemistry WebBook :73545183
pubchem :743836
 
(E)-1,1-diethoxyhex-3-ene
pubchem :43168856
other :
synonyms :
(Z)-1,1-diethoxyhex-3-ene
cis-1,1-diethoxyhex-3-ene
cis-3-hexen-1-al diethyl acetal
(Z)-3-hexenal diethyl acetal
cis-3-hexenal diethyl acetal
Similar Products:    note
 acrolein diethyl acetal
alpha-amyl cinnamaldehyde diethyl acetal
para-anisaldehyde diethyl acetal
 benzaldehyde diethyl acetal
 butyraldehyde diethyl acetal
isobutyraldehyde diethyl acetal
 cinnamaldehyde diethyl acetal
 citral diethyl acetal
 citronellal diethyl acetal
 citronellyl oxyacetaldehyde diethyl acetal
 crotonaldehyde diethyl acetal
 cyclamen aldehyde diethyl acetal
 cyclohexanone diethyl acetal
 decanal diethyl acetal
(Z)-4-decen-1-al diethyl acetal
 dodecanal diethyl acetal
3-ethoxypropionaldehyde diethyl acetal
 ethyl vanillin diethyl acetal
 formaldehyde diethyl acetal
 furfural diethyl acetal
 heliotropyl diethyl acetal
 heptanal diethyl acetal
(Z)-4-hepten-1-al diethyl acetal
 hexanal diethyl acetal
(E)-2-hexen-1-al diethyl acetal
alpha-hexyl cinnamaldehyde diethyl acetal
 hydroxycitronellal diethyl acetal
 methional diethyl acetal
2-methyl butyraldehyde diethyl acetal
(E,Z)-2,6-nonadien-1-al diethyl acetal
 nonanal diethyl acetal
isononanal diethyl acetal
 octanal diethyl acetal
isooctanal diethyl acetal
 phenyl acetaldehyde diethyl acetal
 propionaldehyde diethyl acetal
 tridecanal diethyl acetal
 undecanal diethyl acetal
 valeraldehyde diethyl acetal
isovaleraldehyde diethyl acetal
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl cyclohexyl valerateFL
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl isovalerateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl phenoxyacetateFL/FR
 allyl propionateFL/FR
 allyl salicylateFR
 allyl sorbateFL/FR
 amyl 2-methyl butyrateFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl 3-(2-furan) propionateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl butyrateFL/FR
 amyl hexanoateFL/FR
isoamyl hexanoateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 amyl propionateFL/FR
isoamyl propionateFL/FR
 amyl valerateFL/FR
isoamyl valerateFL/FR
 apple crotonateFR
 apple ketalFL/FR
 benzyl ethyl etherFL/FR
 benzyl isovalerateFL/FR
 benzyl octanoateFL/FR
 benzyl propionateFL/FR
isobornyl isovalerateFL/FR
isobutyl 2-butenoateFL/FR
isobutyl acetateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
isobutyl furyl propionateFL/FR
 butyl heptanoateFL/FR
 butyl hexanoateFL/FR
isobutyl hexanoateFL/FR
 butyl isobutyrateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
 cherry pentenoateFL/FR
 cinnamyl isobutyrateFL/FR
 cinnamyl isovalerateFL/FR
 citronellyl isovalerateFL/FR
 cognac heptanoneFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl hexanoateFL/FR
 cyclohexyl isovalerateFL/FR
(E)-alpha-damasconeFL/FR
(Z)-alpha-damasconeFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
 diethyl 1-malateFL
 diethyl malonateFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl (Z)-3-hexenoateFL/FR
 ethyl (Z)-4-octenoateFL/FR
 ethyl 2-methyl butyrateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-hydroxyhexanoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl mercaptopropionateFL/FR
 ethyl propionateFL/FR
 ethyl safranateFR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 furfuryl valerateFL
 galbanum ketoneFR
 galbanum oxathianeFL/FR
 galbanum oxyacetateFR
 geranyl acetoacetateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
 grape butyrateFL/FR
 green acetateFR
4-heptanoneFL/FR
 heptyl 2-methyl butyrateFL
 heptyl formateFL/FR
 heptyl isobutyrateFL/FR
 herbal ethanoneFR
 hexanal diethyl acetalFL/FR
(Z)-3-hexen-1-alFL/FR
2-hexen-1-alFL
3-hexen-1-alFL/FR
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(Z)-3-hexen-1-yl methyl carbonateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl 2-butenoateFL/FR
 hexyl 2-furoateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 hexyl octanoateFL/FR
 linalyl hexanoateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
 marine formateFR
 melon valerateFL/FR
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
 methyl butyrateFL
 methyl citronellateFL/FR
 methyl heptenoneFL/FR
 methyl hexanoateFL/FR
 methyl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl octenoateFL/FR
 methyl propionateFL/FR
 methyl valerateFL/FR
4-methyl-2-penten-1-alFL
2-methyl-3,(5 or 6)-ethoxypyrazineFL
 nonyl acetateFL/FR
 nonyl isovalerateFL/FR
(Z)-5-octen-1-yl propionateFL/FR
3-octyl acetateFL/FR
(E)-2-penten-1-alFL/FR
 phenethyl hexanoateFL/FR
 phenoxyethyl isobutyrateFL/FR
2-phenyl propyl isobutyrateFL/FR
 pineapple heptadienone 10%FR
 pineapple hydroxyhexanoateFL/FR
 pineapple pentenoateFL/FR
isopropyl 2-methyl butyrateFL/FR
 propyl butyrateFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl hexanoateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 propyl propionateFL/FR
isopropyl propionateFL/FR
 propyl tiglateFL/FR
 rose butanoateFL/FR
 sorbyl isobutyrateFL/FR
 sorbyl propionateFL/FR
 tagete oil indiaFL/FR
 tetrahydrofurfuryl butyrateFL/FR
(E)-2-tridecen-1-yl acetateFL/FR
 tropical 3-thiobutyrateFL/FR
 tropical iononeFL/FR
 tropical oxathianeFL/FR
2-undecanoneFL/FR
 vanilla carboxylateFL/FR
potential uses :
 apple
 fruit
 green
 spice
natural occurrence in :    note
 not found in nature  

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